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Molecule
Ethyl Isobutyrate
CAS: 97-62-1 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-62-1
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
97-62-1
SMILES
CCOC(=O)C(C)C
InChI Key
WDAXFOBOLVPGLV-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
Names and Synonyms
- Ethyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, ethyl ester Synonym
- Isobutyric acid, ethyl ester Synonym
- Ethyl isobutyrate Synonym
- Ethyl 2-methylpropanoate Synonym
- Ethyl 2-methylpropionate Synonym
- Ethyl isobutanoate Synonym
- Ethyl 2,2-dimethylacetate Synonym
- 2-Methylpropanoic acid ethyl ester Synonym
- 2-Methylpropionic acid ethyl ester Synonym
- NSC 97194 Synonym
- Ethyl 2-methyl-1-propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.84760 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Boiling Point | 110.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WDAXFOBOLVPGLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -88.2 °C | CAS Common Chemistry |
| Name | Ethyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2055 | RDKit |
| Molar Refractivity | 31.470999999999982 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 116.16 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
